REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ic8_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELILHHYPTS LFAEKARLXL GFKGVNWRSV TIPSIXPKPD LTALTGGYRK DATA SEQUENCE TPVLQIGADI YCDTALXARR LEQEKASPAF YPQGQEFAVA GLAAWADSVL DATA SEQUENCE FLHAVSLVFQ PESXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXEQV DATA SEQUENCE KHQWPTFXSR LESQLSHGGD FLFGAPSIAD FSVAHTLWFL KQTPVTAPFV DATA SEQUENCE DDYPSVSVWL DRVLGFGHGS LSDLSSAAAI EIASNATPAP LPDETFIDPN DATA SEQUENCE GFKAGDKVAI AAVDYGVXAV EGELXFTGRE ELILRREDNR AGVVHVHFPR DATA SEQUENCE LGFRVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.631 176.600 0.052 0.000 1.382 3 E CA 0.000 56.421 56.400 0.035 0.000 0.976 3 E CB 0.000 29.718 29.700 0.031 0.000 0.812 4 L N 2.853 124.124 121.223 0.079 0.000 2.280 4 L HA 0.700 5.040 4.340 -0.000 0.000 0.287 4 L C 0.196 177.166 176.870 0.167 0.000 1.023 4 L CA -1.207 53.694 54.840 0.101 0.000 0.819 4 L CB 1.095 43.218 42.059 0.106 0.000 1.212 4 L HN 0.786 nan 8.230 nan 0.000 0.420 5 I N 2.001 122.665 120.570 0.158 0.000 2.433 5 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 5 I C -1.335 174.936 176.117 0.256 0.000 1.001 5 I CA -1.007 60.427 61.300 0.223 0.000 1.119 5 I CB 2.139 40.257 38.000 0.197 0.000 1.289 5 I HN 0.408 nan 8.210 nan 0.000 0.438 6 L N 6.888 128.279 121.223 0.280 0.000 2.295 6 L HA 0.485 4.825 4.340 -0.000 0.000 0.285 6 L C -0.457 176.627 176.870 0.357 0.000 1.035 6 L CA -0.078 54.873 54.840 0.183 0.000 0.806 6 L CB 0.985 42.942 42.059 -0.171 0.000 1.214 6 L HN 0.552 nan 8.230 nan 0.000 0.426 7 H N 5.479 124.610 119.070 0.102 0.000 2.519 7 H HA 0.515 5.071 4.556 -0.000 0.000 0.316 7 H C -0.785 174.664 175.328 0.202 0.000 1.065 7 H CA -0.649 55.486 56.048 0.146 0.000 1.264 7 H CB 0.841 30.639 29.762 0.060 0.000 1.413 7 H HN 0.700 nan 8.280 nan 0.000 0.465 8 H N 1.190 120.290 119.070 0.050 0.000 2.905 8 H HA 0.172 4.728 4.556 -0.000 0.000 0.280 8 H C -1.896 173.384 175.328 -0.080 0.000 1.445 8 H CA -1.186 54.879 56.048 0.028 0.000 1.165 8 H CB 0.573 30.384 29.762 0.083 0.000 1.857 8 H HN 0.474 nan 8.280 nan 0.000 0.567 9 Y N 0.735 121.035 120.300 0.001 0.000 2.369 9 Y HA 0.289 4.839 4.550 -0.000 0.000 0.337 9 Y C -1.696 174.136 175.900 -0.114 0.000 0.961 9 Y CA -1.886 56.168 58.100 -0.076 0.000 1.186 9 Y CB 1.738 40.241 38.460 0.071 0.000 1.139 9 Y HN 0.384 nan 8.280 nan 0.000 0.494 10 P HA -0.158 nan 4.420 nan 0.000 0.218 10 P C 1.608 179.021 177.300 0.187 0.000 1.149 10 P CA 1.846 64.957 63.100 0.018 0.000 0.817 10 P CB 0.191 31.880 31.700 -0.019 0.000 0.785 11 T N -4.458 110.206 114.554 0.184 0.000 2.915 11 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 11 T C 1.174 176.016 174.700 0.237 0.000 1.071 11 T CA 0.349 62.565 62.100 0.193 0.000 1.132 11 T CB -0.933 68.024 68.868 0.149 0.000 0.878 11 T HN -0.014 nan 8.240 nan 0.000 0.479 12 S N 0.990 116.862 115.700 0.287 0.000 2.533 12 S HA 0.235 4.705 4.470 -0.000 0.000 0.282 12 S C 1.321 176.175 174.600 0.423 0.000 1.304 12 S CA -0.704 57.702 58.200 0.343 0.000 1.063 12 S CB -0.080 63.342 63.200 0.371 0.000 0.881 12 S HN 0.420 nan 8.310 nan 0.000 0.493 13 L N 4.726 126.205 121.223 0.426 0.000 2.131 13 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 13 L C 1.737 178.965 176.870 0.598 0.000 1.092 13 L CA 1.378 56.517 54.840 0.498 0.000 0.759 13 L CB -0.743 41.360 42.059 0.074 0.000 0.903 13 L HN 0.671 nan 8.230 nan 0.000 0.435 14 F N 0.799 121.101 119.950 0.585 0.000 2.365 14 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 14 F C 2.457 178.464 175.800 0.344 0.000 1.090 14 F CA 0.948 59.283 58.000 0.557 0.000 1.408 14 F CB -0.410 38.839 39.000 0.415 0.000 1.060 14 F HN 0.024 nan 8.300 nan 0.000 0.534 15 A N -0.803 122.254 122.820 0.396 0.000 2.275 15 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 15 A C 1.828 179.369 177.584 -0.071 0.000 1.201 15 A CA 0.387 52.529 52.037 0.175 0.000 0.843 15 A CB -0.515 18.663 19.000 0.295 0.000 0.873 15 A HN 0.265 nan 8.150 nan 0.000 0.492 16 E N 0.961 121.085 120.200 -0.127 0.000 2.110 16 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 16 E C 1.956 178.189 176.600 -0.612 0.000 0.988 16 E CA 1.494 57.632 56.400 -0.436 0.000 0.804 16 E CB -0.114 29.125 29.700 -0.769 0.000 0.745 16 E HN 0.478 nan 8.360 nan 0.000 0.458 17 K N -0.226 119.683 120.400 -0.818 0.000 2.057 17 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 17 K C 1.993 178.257 176.600 -0.560 0.000 1.050 17 K CA 1.169 57.016 56.287 -0.734 0.000 0.935 17 K CB -0.250 31.746 32.500 -0.841 0.000 0.715 17 K HN 0.200 nan 8.250 nan 0.000 0.439 18 A N 1.181 123.715 122.820 -0.477 0.000 1.933 18 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 18 A C 2.174 179.418 177.584 -0.566 0.000 1.175 18 A CA 1.397 53.160 52.037 -0.458 0.000 0.628 18 A CB -0.393 18.389 19.000 -0.364 0.000 0.814 18 A HN 0.294 nan 8.150 nan 0.000 0.444 19 R N -0.713 119.426 120.500 -0.601 0.000 2.073 19 R HA 0.060 4.400 4.340 -0.000 0.000 0.234 19 R C 0.652 176.615 176.300 -0.561 0.000 1.134 19 R CA 0.632 56.293 56.100 -0.731 0.000 0.952 19 R CB -0.486 29.227 30.300 -0.979 0.000 0.850 19 R HN 0.502 nan 8.270 nan 0.000 0.433 23 G N 0.485 109.318 108.800 0.055 0.000 2.418 23 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 23 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 23 G C 1.336 176.373 174.900 0.227 0.000 1.158 23 G CA 1.314 46.531 45.100 0.195 0.000 0.771 23 G HN 0.295 nan 8.290 nan 0.000 0.545 24 F N 1.658 121.620 119.950 0.020 0.000 2.134 24 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 24 F C 2.377 178.143 175.800 -0.057 0.000 1.097 24 F CA 1.554 59.558 58.000 0.007 0.000 1.264 24 F CB 0.115 38.875 39.000 -0.400 0.000 1.001 24 F HN -0.060 nan 8.300 nan 0.000 0.479 25 K N 0.564 120.808 120.400 -0.260 0.000 2.439 25 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 25 K C 1.641 178.154 176.600 -0.145 0.000 1.041 25 K CA 0.879 56.976 56.287 -0.317 0.000 0.970 25 K CB -0.808 31.573 32.500 -0.200 0.000 0.773 25 K HN 0.529 nan 8.250 nan 0.000 0.479 26 G N 1.731 110.512 108.800 -0.031 0.000 2.155 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 26 G C 0.345 175.278 174.900 0.056 0.000 0.983 26 G CA 0.524 45.641 45.100 0.028 0.000 0.676 26 G HN 0.242 nan 8.290 nan 0.000 0.528 27 V N 0.128 120.085 119.914 0.072 0.000 3.385 27 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 27 V C 0.303 176.528 176.094 0.218 0.000 1.082 27 V CA -0.696 61.667 62.300 0.105 0.000 1.085 27 V CB 1.130 32.996 31.823 0.072 0.000 1.152 27 V HN 0.363 nan 8.190 nan 0.000 0.465 28 N N 3.645 122.448 118.700 0.172 0.000 2.392 28 N HA 0.458 5.198 4.740 -0.000 0.000 0.283 28 N C -1.088 174.544 175.510 0.203 0.000 1.003 28 N CA -0.342 52.783 53.050 0.126 0.000 0.892 28 N CB 1.479 39.980 38.487 0.023 0.000 1.193 28 N HN 0.766 nan 8.380 nan 0.000 0.487 29 W N 1.026 122.318 121.300 -0.014 0.000 3.029 29 W HA 0.554 5.214 4.660 -0.000 0.000 0.339 29 W C -0.781 175.732 176.519 -0.009 0.000 1.198 29 W CA -0.765 56.569 57.345 -0.018 0.000 1.148 29 W CB 0.971 30.409 29.460 -0.036 0.000 1.451 29 W HN 0.078 nan 8.180 nan 0.000 0.564 30 R N 1.773 122.381 120.500 0.181 0.000 2.445 30 R HA 0.422 4.761 4.340 -0.000 0.000 0.308 30 R C -0.502 175.903 176.300 0.176 0.000 0.961 30 R CA -0.722 55.399 56.100 0.034 0.000 0.862 30 R CB 2.249 32.563 30.300 0.024 0.000 1.144 30 R HN 0.502 nan 8.270 nan 0.000 0.447 31 S N 2.148 117.893 115.700 0.076 0.000 2.438 31 S HA 0.322 4.792 4.470 -0.000 0.000 0.316 31 S C -0.391 174.281 174.600 0.119 0.000 1.084 31 S CA -0.591 57.763 58.200 0.257 0.000 1.107 31 S CB 0.908 64.249 63.200 0.235 0.000 0.981 31 S HN 0.299 nan 8.310 nan 0.000 0.466 32 V N 5.733 125.684 119.914 0.063 0.000 2.347 32 V HA 0.339 4.459 4.120 -0.000 0.000 0.280 32 V C 0.641 176.693 176.094 -0.070 0.000 1.021 32 V CA -0.529 61.700 62.300 -0.119 0.000 0.847 32 V CB 1.402 32.943 31.823 -0.470 0.000 0.990 32 V HN 0.974 nan 8.190 nan 0.000 0.444 33 T N 6.586 121.080 114.554 -0.100 0.000 2.901 33 T HA 0.412 4.762 4.350 -0.000 0.000 0.301 33 T C 0.010 174.593 174.700 -0.195 0.000 1.012 33 T CA 0.342 62.338 62.100 -0.173 0.000 1.135 33 T CB 0.282 69.074 68.868 -0.125 0.000 0.936 33 T HN 0.352 nan 8.240 nan 0.000 0.539 34 I N 6.704 127.074 120.570 -0.332 0.000 2.353 34 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 34 I C -1.723 174.210 176.117 -0.307 0.000 0.992 34 I CA -2.342 58.725 61.300 -0.387 0.000 1.268 34 I CB 1.466 39.022 38.000 -0.741 0.000 1.387 34 I HN 0.429 nan 8.210 nan 0.000 0.478 35 P HA 0.030 nan 4.420 nan 0.000 0.271 35 P C 0.491 177.847 177.300 0.094 0.000 1.216 35 P CA -0.129 62.964 63.100 -0.012 0.000 0.771 35 P CB 1.035 32.736 31.700 0.001 0.000 0.864 36 S N 3.355 119.133 115.700 0.129 0.000 2.399 36 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 36 S C 1.257 175.922 174.600 0.108 0.000 1.022 36 S CA 0.629 58.928 58.200 0.165 0.000 0.983 36 S CB -1.148 62.119 63.200 0.113 0.000 0.803 36 S HN 0.500 nan 8.310 nan 0.000 0.480 40 K N 2.055 122.475 120.400 0.032 0.000 3.206 40 K HA 0.276 4.596 4.320 -0.000 0.000 0.180 40 K C -1.781 174.838 176.600 0.032 0.000 1.088 40 K CA -1.046 55.259 56.287 0.030 0.000 0.872 40 K CB 1.022 33.544 32.500 0.036 0.000 0.976 40 K HN 0.234 nan 8.250 nan 0.000 0.564 41 P HA -0.115 nan 4.420 nan 0.000 0.221 41 P C 0.418 177.739 177.300 0.035 0.000 1.150 41 P CA 1.027 64.145 63.100 0.030 0.000 0.800 41 P CB 0.502 32.216 31.700 0.024 0.000 0.787 42 D N -0.526 119.894 120.400 0.033 0.000 2.117 42 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 42 D C 1.960 178.303 176.300 0.072 0.000 0.987 42 D CA 0.682 54.705 54.000 0.039 0.000 0.829 42 D CB -0.678 40.135 40.800 0.022 0.000 0.961 42 D HN 0.019 nan 8.370 nan 0.000 0.460 43 L N 0.150 121.422 121.223 0.082 0.000 2.044 43 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 43 L C 1.852 178.763 176.870 0.068 0.000 1.075 43 L CA 1.399 56.305 54.840 0.109 0.000 0.747 43 L CB -0.586 41.534 42.059 0.101 0.000 0.903 43 L HN 0.055 nan 8.230 nan 0.000 0.435 44 T N 0.166 114.755 114.554 0.057 0.000 3.007 44 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 44 T C 1.826 176.554 174.700 0.047 0.000 1.107 44 T CA 0.895 63.027 62.100 0.055 0.000 1.118 44 T CB -0.052 68.846 68.868 0.050 0.000 0.889 44 T HN 0.512 nan 8.240 nan 0.000 0.506 45 A N 1.506 124.350 122.820 0.041 0.000 1.898 45 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 45 A C 2.209 179.806 177.584 0.022 0.000 1.181 45 A CA 1.036 53.092 52.037 0.031 0.000 0.620 45 A CB -0.587 18.431 19.000 0.030 0.000 0.819 45 A HN 0.481 nan 8.150 nan 0.000 0.442 46 L N -1.283 119.951 121.223 0.017 0.000 2.005 46 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 46 L C 2.701 179.557 176.870 -0.024 0.000 1.072 46 L CA 1.939 56.770 54.840 -0.016 0.000 0.744 46 L CB -1.622 40.411 42.059 -0.043 0.000 0.895 46 L HN 0.274 nan 8.230 nan 0.000 0.433 47 T N -0.349 114.203 114.554 -0.002 0.000 2.821 47 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 47 T C 1.394 176.142 174.700 0.081 0.000 1.046 47 T CA 1.518 63.637 62.100 0.032 0.000 1.139 47 T CB -0.317 68.606 68.868 0.091 0.000 0.871 47 T HN 0.717 nan 8.240 nan 0.000 0.454 48 G N 0.067 108.912 108.800 0.075 0.000 2.148 48 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.254 48 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.254 48 G C 0.857 175.824 174.900 0.111 0.000 0.981 48 G CA 0.437 45.587 45.100 0.085 0.000 0.670 48 G HN 1.277 nan 8.290 nan 0.000 0.528 49 G N -2.064 106.813 108.800 0.128 0.000 2.425 49 G HA2 0.068 4.028 3.960 -0.000 0.000 0.177 49 G HA3 0.068 4.028 3.960 -0.000 0.000 0.177 49 G C 0.093 175.107 174.900 0.189 0.000 0.999 49 G CA 0.255 45.435 45.100 0.134 0.000 0.723 49 G HN 1.613 nan 8.290 nan 0.000 0.491 50 Y N 4.221 124.588 120.300 0.111 0.000 2.425 50 Y HA 0.576 5.126 4.550 -0.000 0.000 0.347 50 Y C 1.783 177.746 175.900 0.105 0.000 0.976 50 Y CA -1.000 57.187 58.100 0.145 0.000 1.190 50 Y CB 0.605 39.192 38.460 0.213 0.000 1.136 50 Y HN 0.061 nan 8.280 nan 0.000 0.517 51 R N 3.402 123.694 120.500 -0.347 0.000 2.066 51 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 51 R C 0.410 176.512 176.300 -0.331 0.000 1.131 51 R CA 0.758 56.694 56.100 -0.274 0.000 0.955 51 R CB -0.538 29.643 30.300 -0.198 0.000 0.851 51 R HN 0.520 nan 8.270 nan 0.000 0.432 52 K N 1.966 121.956 120.400 -0.684 0.000 2.436 52 K HA -0.008 4.312 4.320 -0.000 0.000 0.275 52 K C 0.000 176.599 176.600 -0.003 0.000 0.999 52 K CA 0.405 56.517 56.287 -0.292 0.000 0.980 52 K CB 0.587 32.943 32.500 -0.240 0.000 0.919 52 K HN 0.192 nan 8.250 nan 0.000 0.484 53 T N 2.020 116.634 114.554 0.100 0.000 2.916 53 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 53 T C -2.656 172.143 174.700 0.165 0.000 1.055 53 T CA -1.882 60.313 62.100 0.160 0.000 1.009 53 T CB 1.750 70.740 68.868 0.203 0.000 1.118 53 T HN 0.281 nan 8.240 nan 0.000 0.497 54 P HA 0.558 nan 4.420 nan 0.000 0.274 54 P C -1.224 176.122 177.300 0.077 0.000 1.237 54 P CA -0.602 62.561 63.100 0.105 0.000 0.793 54 P CB 0.747 32.453 31.700 0.010 0.000 0.977 55 V N 2.100 122.048 119.914 0.057 0.000 2.735 55 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 55 V C -0.423 175.626 176.094 -0.074 0.000 1.061 55 V CA -0.707 61.585 62.300 -0.013 0.000 0.913 55 V CB 1.934 33.725 31.823 -0.054 0.000 1.005 55 V HN 0.360 nan 8.190 nan 0.000 0.428 56 L N 3.853 125.031 121.223 -0.075 0.000 2.322 56 L HA 0.630 4.969 4.340 -0.000 0.000 0.281 56 L C -0.421 176.433 176.870 -0.027 0.000 1.014 56 L CA 0.316 55.132 54.840 -0.040 0.000 0.815 56 L CB 1.571 43.600 42.059 -0.050 0.000 1.247 56 L HN 0.764 nan 8.230 nan 0.000 0.421 57 Q N 4.898 124.702 119.800 0.006 0.000 2.330 57 Q HA 0.559 4.899 4.340 -0.000 0.000 0.269 57 Q C -1.683 174.356 176.000 0.064 0.000 1.022 57 Q CA -0.626 55.183 55.803 0.011 0.000 0.796 57 Q CB 1.835 30.592 28.738 0.032 0.000 1.271 57 Q HN 0.744 nan 8.270 nan 0.000 0.450 58 I N 3.854 124.462 120.570 0.064 0.000 2.410 58 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 58 I C 0.812 176.943 176.117 0.023 0.000 1.009 58 I CA -0.090 61.242 61.300 0.053 0.000 1.111 58 I CB 1.588 39.629 38.000 0.068 0.000 1.262 58 I HN 0.993 nan 8.210 nan 0.000 0.443 59 G N 5.025 113.836 108.800 0.019 0.000 2.629 59 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.313 59 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.313 59 G C 0.756 175.642 174.900 -0.024 0.000 1.217 59 G CA 0.522 45.622 45.100 0.000 0.000 0.994 59 G HN 0.926 nan 8.290 nan 0.000 0.549 60 A N 0.002 122.793 122.820 -0.048 0.000 2.423 60 A HA 0.494 4.814 4.320 -0.000 0.000 0.246 60 A C 0.359 177.868 177.584 -0.125 0.000 1.278 60 A CA 0.856 52.843 52.037 -0.083 0.000 0.903 60 A CB 0.170 19.109 19.000 -0.102 0.000 0.997 60 A HN 0.470 nan 8.150 nan 0.000 0.510 61 D N 1.343 121.655 120.400 -0.147 0.000 2.303 61 D HA 0.390 5.029 4.640 -0.000 0.000 0.236 61 D C -0.459 175.538 176.300 -0.505 0.000 1.068 61 D CA 0.030 53.814 54.000 -0.361 0.000 0.830 61 D CB 1.531 42.106 40.800 -0.375 0.000 1.109 61 D HN 0.216 nan 8.370 nan 0.000 0.496 62 I N 1.537 121.710 120.570 -0.663 0.000 2.354 62 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 62 I C -0.656 174.956 176.117 -0.842 0.000 0.989 62 I CA -0.786 60.185 61.300 -0.549 0.000 1.188 62 I CB 0.441 38.217 38.000 -0.373 0.000 1.342 62 I HN 0.174 nan 8.210 nan 0.000 0.457 63 Y N 4.015 124.082 120.300 -0.389 0.000 2.334 63 Y HA 0.363 4.913 4.550 -0.000 0.000 0.336 63 Y C 0.155 175.867 175.900 -0.313 0.000 0.960 63 Y CA -0.495 57.388 58.100 -0.361 0.000 1.164 63 Y CB 1.666 39.959 38.460 -0.278 0.000 1.155 63 Y HN 0.536 nan 8.280 nan 0.000 0.478 64 C N 3.053 122.150 119.300 -0.338 0.000 2.307 64 C HA 0.556 5.015 4.460 -0.000 0.000 0.340 64 C C -0.367 174.529 174.990 -0.156 0.000 1.275 64 C CA -0.713 58.106 59.018 -0.332 0.000 1.811 64 C CB -0.659 26.593 27.740 -0.813 0.000 2.372 64 C HN 1.009 nan 8.230 nan 0.000 0.531 65 D N 1.196 121.621 120.400 0.041 0.000 9.701 65 D HA -0.146 4.494 4.640 -0.000 0.000 0.276 65 D C 0.964 177.279 176.300 0.026 0.000 2.723 65 D CA 0.719 54.789 54.000 0.117 0.000 2.595 65 D CB -0.028 40.889 40.800 0.194 0.000 1.021 65 D HN 0.743 nan 8.370 nan 0.000 0.736 66 T N 1.306 115.858 114.554 -0.003 0.000 2.881 66 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 66 T C 1.929 176.558 174.700 -0.119 0.000 1.068 66 T CA 1.731 63.775 62.100 -0.094 0.000 1.131 66 T CB -0.176 68.609 68.868 -0.139 0.000 0.871 66 T HN 0.655 nan 8.240 nan 0.000 0.479 67 A N 1.593 124.378 122.820 -0.058 0.000 1.877 67 A HA 0.249 4.569 4.320 -0.000 0.000 0.216 67 A C 1.513 179.074 177.584 -0.039 0.000 1.186 67 A CA 0.576 52.583 52.037 -0.051 0.000 0.620 67 A CB -0.776 18.226 19.000 0.003 0.000 0.822 67 A HN 0.584 nan 8.150 nan 0.000 0.443 71 R N 0.272 120.790 120.500 0.030 0.000 2.075 71 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 71 R C 2.216 178.510 176.300 -0.009 0.000 1.126 71 R CA 1.637 57.786 56.100 0.082 0.000 0.963 71 R CB -0.203 30.122 30.300 0.042 0.000 0.858 71 R HN 0.453 nan 8.270 nan 0.000 0.435 72 R N 1.280 121.699 120.500 -0.135 0.000 2.096 72 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 72 R C 2.026 178.223 176.300 -0.171 0.000 1.127 72 R CA 1.132 57.071 56.100 -0.268 0.000 0.968 72 R CB -0.402 29.480 30.300 -0.696 0.000 0.861 72 R HN 0.187 nan 8.270 nan 0.000 0.440 73 L N 0.079 121.245 121.223 -0.094 0.000 2.083 73 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 73 L C 2.270 179.167 176.870 0.045 0.000 1.083 73 L CA 1.581 56.416 54.840 -0.008 0.000 0.752 73 L CB -0.429 41.702 42.059 0.119 0.000 0.899 73 L HN 0.280 nan 8.230 nan 0.000 0.433 74 E N 0.182 120.452 120.200 0.117 0.000 2.077 74 E HA -0.279 4.070 4.350 -0.000 0.000 0.193 74 E C 2.121 178.747 176.600 0.043 0.000 0.989 74 E CA 1.379 57.858 56.400 0.130 0.000 0.800 74 E CB -0.027 29.816 29.700 0.237 0.000 0.746 74 E HN 0.336 nan 8.360 nan 0.000 0.452 75 Q N -0.302 119.505 119.800 0.012 0.000 2.084 75 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 75 Q C 1.911 177.893 176.000 -0.029 0.000 0.978 75 Q CA 1.802 57.596 55.803 -0.016 0.000 0.844 75 Q CB -0.081 28.633 28.738 -0.040 0.000 0.898 75 Q HN 0.149 nan 8.270 nan 0.000 0.426 76 E N 0.981 121.154 120.200 -0.045 0.000 2.015 76 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 76 E C -0.047 176.530 176.600 -0.038 0.000 0.991 76 E CA 1.221 57.594 56.400 -0.045 0.000 0.802 76 E CB 0.181 29.846 29.700 -0.059 0.000 0.759 76 E HN 0.085 nan 8.360 nan 0.000 0.447 77 K N -1.096 119.276 120.400 -0.045 0.000 2.535 77 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 77 K C 0.163 176.720 176.600 -0.072 0.000 0.953 77 K CA 0.185 56.436 56.287 -0.059 0.000 0.863 77 K CB 1.482 33.937 32.500 -0.076 0.000 1.111 77 K HN 0.052 nan 8.250 nan 0.000 0.431 78 A N 2.793 125.580 122.820 -0.055 0.000 1.972 78 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 78 A C 0.909 178.442 177.584 -0.085 0.000 1.169 78 A CA 1.381 53.390 52.037 -0.046 0.000 0.635 78 A CB -0.121 18.865 19.000 -0.023 0.000 0.810 78 A HN 0.602 nan 8.150 nan 0.000 0.446 79 S N -0.399 115.230 115.700 -0.118 0.000 2.542 79 S HA 0.589 5.058 4.470 -0.000 0.000 0.293 79 S C -3.097 171.353 174.600 -0.251 0.000 1.089 79 S CA -1.934 56.173 58.200 -0.154 0.000 0.961 79 S CB 1.677 64.818 63.200 -0.098 0.000 1.062 79 S HN 0.110 nan 8.310 nan 0.000 0.483 80 P HA 0.250 nan 4.420 nan 0.000 0.271 80 P C -0.901 176.218 177.300 -0.300 0.000 1.218 80 P CA -0.258 62.646 63.100 -0.328 0.000 0.780 80 P CB 0.435 31.852 31.700 -0.472 0.000 0.901 81 A N 2.549 125.299 122.820 -0.117 0.000 2.401 81 A HA 0.237 4.556 4.320 -0.000 0.000 0.259 81 A C 0.846 178.415 177.584 -0.026 0.000 1.103 81 A CA -0.334 51.669 52.037 -0.057 0.000 0.789 81 A CB -0.541 18.474 19.000 0.025 0.000 1.035 81 A HN 0.424 nan 8.150 nan 0.000 0.491 82 F N 0.790 120.728 119.950 -0.020 0.000 2.186 82 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 82 F C 0.335 175.800 175.800 -0.559 0.000 1.090 82 F CA 1.469 59.260 58.000 -0.349 0.000 1.307 82 F CB -0.421 38.209 39.000 -0.617 0.000 1.019 82 F HN 0.551 nan 8.300 nan 0.000 0.489 83 Y N 0.238 120.626 120.300 0.147 0.000 2.478 83 Y HA 0.414 4.964 4.550 -0.000 0.000 0.329 83 Y C -2.260 173.641 175.900 0.002 0.000 0.967 83 Y CA -3.496 54.619 58.100 0.025 0.000 1.255 83 Y CB -0.143 38.326 38.460 0.016 0.000 1.103 83 Y HN -0.220 nan 8.280 nan 0.000 0.497 84 P HA 0.108 nan 4.420 nan 0.000 0.269 84 P C -0.112 177.224 177.300 0.060 0.000 1.209 84 P CA -0.020 63.113 63.100 0.055 0.000 0.776 84 P CB 0.609 32.327 31.700 0.029 0.000 0.876 85 Q N 1.506 121.339 119.800 0.056 0.000 2.313 85 Q HA 0.432 4.772 4.340 -0.000 0.000 0.266 85 Q C 1.305 177.330 176.000 0.042 0.000 0.989 85 Q CA 0.106 55.938 55.803 0.048 0.000 0.890 85 Q CB -0.693 28.069 28.738 0.040 0.000 1.200 85 Q HN 0.939 nan 8.270 nan 0.000 0.396 86 G N 0.965 109.788 108.800 0.038 0.000 2.159 86 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 86 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 86 G C 0.506 175.432 174.900 0.043 0.000 0.977 86 G CA 0.604 45.726 45.100 0.038 0.000 0.652 86 G HN 0.798 nan 8.290 nan 0.000 0.531 87 Q N -0.854 118.963 119.800 0.029 0.000 2.112 87 Q HA 0.331 4.671 4.340 -0.000 0.000 0.222 87 Q C 1.482 177.458 176.000 -0.040 0.000 0.798 87 Q CA 0.100 55.898 55.803 -0.008 0.000 1.060 87 Q CB 0.513 29.211 28.738 -0.068 0.000 1.184 87 Q HN 0.511 nan 8.270 nan 0.000 0.475 88 E N 0.538 120.755 120.200 0.029 0.000 2.051 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 88 E C 1.182 177.809 176.600 0.045 0.000 0.991 88 E CA 1.257 57.680 56.400 0.037 0.000 0.799 88 E CB -0.055 29.653 29.700 0.013 0.000 0.748 88 E HN 0.322 nan 8.360 nan 0.000 0.449 89 F N 0.984 120.900 119.950 -0.055 0.000 2.146 89 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 89 F C 2.123 177.911 175.800 -0.021 0.000 1.096 89 F CA 1.413 59.391 58.000 -0.037 0.000 1.275 89 F CB -0.363 38.625 39.000 -0.020 0.000 1.008 89 F HN 0.014 nan 8.300 nan 0.000 0.480 90 A N -0.288 122.566 122.820 0.057 0.000 1.933 90 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 90 A C 2.310 179.817 177.584 -0.129 0.000 1.175 90 A CA 1.822 53.860 52.037 0.001 0.000 0.628 90 A CB -1.356 17.753 19.000 0.181 0.000 0.814 90 A HN 0.288 nan 8.150 nan 0.000 0.444 91 V N -0.294 119.411 119.914 -0.347 0.000 2.358 91 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 91 V C 3.044 179.088 176.094 -0.084 0.000 1.047 91 V CA 1.872 63.930 62.300 -0.404 0.000 1.035 91 V CB -0.993 30.555 31.823 -0.458 0.000 0.658 91 V HN 0.617 nan 8.190 nan 0.000 0.452 92 A N 0.239 123.030 122.820 -0.050 0.000 1.902 92 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 92 A C 2.396 179.929 177.584 -0.086 0.000 1.181 92 A CA 1.929 53.954 52.037 -0.020 0.000 0.623 92 A CB -1.168 17.780 19.000 -0.086 0.000 0.818 92 A HN 0.525 nan 8.150 nan 0.000 0.443 93 G N -0.321 108.349 108.800 -0.216 0.000 2.421 93 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 93 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 93 G C 1.486 176.389 174.900 0.006 0.000 1.171 93 G CA 1.158 46.147 45.100 -0.184 0.000 0.775 93 G HN 0.446 nan 8.290 nan 0.000 0.543 94 L N 1.358 122.613 121.223 0.055 0.000 2.046 94 L HA 0.151 4.490 4.340 -0.000 0.000 0.208 94 L C 3.073 180.088 176.870 0.241 0.000 1.077 94 L CA 2.053 56.990 54.840 0.162 0.000 0.747 94 L CB -0.662 41.534 42.059 0.228 0.000 0.896 94 L HN 0.241 nan 8.230 nan 0.000 0.432 95 A N -0.651 122.258 122.820 0.148 0.000 1.902 95 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 95 A C 2.441 180.075 177.584 0.083 0.000 1.181 95 A CA 1.743 53.845 52.037 0.109 0.000 0.623 95 A CB -1.125 17.905 19.000 0.050 0.000 0.818 95 A HN 0.539 nan 8.150 nan 0.000 0.443 96 A N -1.579 121.286 122.820 0.074 0.000 1.933 96 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 96 A C 1.983 179.620 177.584 0.087 0.000 1.175 96 A CA 1.535 53.605 52.037 0.054 0.000 0.628 96 A CB -0.866 18.155 19.000 0.036 0.000 0.814 96 A HN 0.890 nan 8.150 nan 0.000 0.444 97 W N 0.701 121.974 121.300 -0.044 0.000 2.381 97 W HA -0.080 4.580 4.660 -0.000 0.000 0.301 97 W C 2.348 178.829 176.519 -0.063 0.000 1.205 97 W CA 2.096 59.410 57.345 -0.053 0.000 1.285 97 W CB -0.203 29.216 29.460 -0.069 0.000 1.133 97 W HN 0.327 nan 8.180 nan 0.000 0.521 98 A N 0.298 123.095 122.820 -0.038 0.000 1.902 98 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 98 A C 1.679 179.146 177.584 -0.196 0.000 1.181 98 A CA 2.062 53.944 52.037 -0.259 0.000 0.623 98 A CB -1.048 17.984 19.000 0.053 0.000 0.818 98 A HN 0.306 nan 8.150 nan 0.000 0.443 99 D N -0.266 120.073 120.400 -0.102 0.000 2.264 99 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 99 D C 2.268 178.513 176.300 -0.090 0.000 0.966 99 D CA 1.546 55.470 54.000 -0.126 0.000 0.864 99 D CB -0.006 40.722 40.800 -0.119 0.000 0.933 99 D HN 0.623 nan 8.370 nan 0.000 0.499 100 S N -0.769 114.863 115.700 -0.113 0.000 2.583 100 S HA 0.008 4.478 4.470 -0.000 0.000 0.203 100 S C 2.093 176.613 174.600 -0.132 0.000 0.952 100 S CA 0.170 58.326 58.200 -0.073 0.000 0.887 100 S CB -0.468 62.696 63.200 -0.060 0.000 0.857 100 S HN 0.002 nan 8.310 nan 0.000 0.611 101 V N 2.098 121.796 119.914 -0.360 0.000 2.261 101 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 101 V C 2.612 178.461 176.094 -0.408 0.000 1.047 101 V CA 1.788 63.850 62.300 -0.397 0.000 1.015 101 V CB -0.916 30.457 31.823 -0.751 0.000 0.642 101 V HN 0.389 nan 8.190 nan 0.000 0.446 102 L N -0.840 119.921 121.223 -0.770 0.000 2.056 102 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 102 L C 2.129 178.939 176.870 -0.100 0.000 1.078 102 L CA 1.871 56.376 54.840 -0.558 0.000 0.749 102 L CB -0.850 40.817 42.059 -0.653 0.000 0.901 102 L HN 0.341 nan 8.230 nan 0.000 0.433 103 F N -0.864 118.942 119.950 -0.239 0.000 2.134 103 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 103 F C 2.298 177.977 175.800 -0.202 0.000 1.097 103 F CA 1.474 59.345 58.000 -0.215 0.000 1.264 103 F CB -0.356 38.533 39.000 -0.185 0.000 1.001 103 F HN 0.059 nan 8.300 nan 0.000 0.479 104 L N -0.102 121.063 121.223 -0.097 0.000 2.083 104 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 104 L C 2.401 179.145 176.870 -0.209 0.000 1.083 104 L CA 2.056 56.795 54.840 -0.170 0.000 0.752 104 L CB -1.192 40.847 42.059 -0.034 0.000 0.899 104 L HN 0.300 nan 8.230 nan 0.000 0.433 105 H N -0.376 118.584 119.070 -0.183 0.000 2.353 105 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 105 H C 2.130 177.240 175.328 -0.363 0.000 1.090 105 H CA 1.425 57.388 56.048 -0.142 0.000 1.327 105 H CB 0.240 30.080 29.762 0.129 0.000 1.383 105 H HN 0.488 nan 8.280 nan 0.000 0.508 106 A N 0.944 123.573 122.820 -0.320 0.000 1.902 106 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 106 A C 2.703 179.897 177.584 -0.649 0.000 1.181 106 A CA 1.710 53.420 52.037 -0.545 0.000 0.623 106 A CB -0.990 17.730 19.000 -0.466 0.000 0.818 106 A HN 0.337 nan 8.150 nan 0.000 0.443 107 V N -1.237 118.160 119.914 -0.861 0.000 2.427 107 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 107 V C 2.301 178.061 176.094 -0.557 0.000 1.051 107 V CA 2.915 64.687 62.300 -0.880 0.000 1.048 107 V CB -0.706 30.562 31.823 -0.924 0.000 0.666 107 V HN 0.516 nan 8.190 nan 0.000 0.456 108 S N -0.217 115.255 115.700 -0.381 0.000 2.368 108 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 108 S C 1.933 176.402 174.600 -0.217 0.000 1.030 108 S CA 1.983 60.046 58.200 -0.228 0.000 0.999 108 S CB -0.572 62.493 63.200 -0.225 0.000 0.844 108 S HN 0.677 nan 8.310 nan 0.000 0.459 109 L N 0.897 121.922 121.223 -0.331 0.000 2.046 109 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 109 L C 2.475 179.245 176.870 -0.167 0.000 1.077 109 L CA 1.089 55.726 54.840 -0.339 0.000 0.747 109 L CB -0.506 41.145 42.059 -0.681 0.000 0.896 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 V N -0.786 119.015 119.914 -0.188 0.000 2.244 110 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 110 V C 2.208 178.395 176.094 0.156 0.000 1.042 110 V CA 1.686 63.948 62.300 -0.062 0.000 1.006 110 V CB -0.580 31.137 31.823 -0.177 0.000 0.641 110 V HN 0.217 nan 8.190 nan 0.000 0.446 111 F N -0.244 119.708 119.950 0.003 0.000 2.325 111 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 111 F C 1.753 177.544 175.800 -0.015 0.000 1.090 111 F CA 0.658 58.660 58.000 0.004 0.000 1.392 111 F CB -0.455 38.557 39.000 0.020 0.000 1.053 111 F HN 0.228 nan 8.300 nan 0.000 0.521 112 Q N 0.495 120.377 119.800 0.136 0.000 2.928 112 Q HA 0.179 4.519 4.340 -0.000 0.000 0.353 112 Q C -2.013 174.002 176.000 0.025 0.000 0.870 112 Q CA -1.447 54.393 55.803 0.062 0.000 0.963 112 Q CB 1.152 29.909 28.738 0.031 0.000 1.419 112 Q HN -0.003 nan 8.270 nan 0.000 0.396 113 P HA -0.144 nan 4.420 nan 0.000 0.230 113 P C 0.598 177.922 177.300 0.041 0.000 1.158 113 P CA 0.836 63.962 63.100 0.044 0.000 0.769 113 P CB 0.302 32.042 31.700 0.066 0.000 0.807 114 E N 0.193 120.412 120.200 0.030 0.000 2.502 114 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 114 E C 0.900 177.511 176.600 0.019 0.000 1.062 114 E CA 0.112 56.527 56.400 0.025 0.000 0.867 114 E CB -0.520 29.191 29.700 0.019 0.000 0.888 114 E HN 0.182 nan 8.360 nan 0.000 0.510 151 Q N 1.704 121.535 119.800 0.052 0.000 2.349 151 Q HA 0.452 4.792 4.340 -0.000 0.000 0.254 151 Q C 0.856 176.927 176.000 0.119 0.000 0.980 151 Q CA -0.509 55.327 55.803 0.056 0.000 0.924 151 Q CB 1.693 30.444 28.738 0.023 0.000 1.209 151 Q HN 0.480 nan 8.270 nan 0.000 0.445 152 V N 3.255 123.184 119.914 0.026 0.000 2.295 152 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 152 V C 2.068 178.255 176.094 0.155 0.000 1.049 152 V CA 1.772 64.081 62.300 0.015 0.000 1.024 152 V CB -0.244 31.478 31.823 -0.169 0.000 0.648 152 V HN 0.733 nan 8.190 nan 0.000 0.447 153 K N -0.707 119.752 120.400 0.098 0.000 2.097 153 K HA -0.229 4.090 4.320 -0.000 0.000 0.206 153 K C 2.155 178.882 176.600 0.213 0.000 1.049 153 K CA 1.843 58.206 56.287 0.126 0.000 0.933 153 K CB -0.351 32.221 32.500 0.119 0.000 0.717 153 K HN 0.625 nan 8.250 nan 0.000 0.442 154 H N 1.391 120.520 119.070 0.099 0.000 2.353 154 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 154 H C 1.940 177.301 175.328 0.054 0.000 1.090 154 H CA 1.807 57.901 56.048 0.076 0.000 1.327 154 H CB 0.165 29.958 29.762 0.050 0.000 1.383 154 H HN 0.191 nan 8.280 nan 0.000 0.508 155 Q N -0.708 119.118 119.800 0.044 0.000 2.119 155 Q HA -0.175 4.164 4.340 -0.000 0.000 0.201 155 Q C 2.136 177.950 176.000 -0.310 0.000 0.972 155 Q CA 0.985 56.706 55.803 -0.136 0.000 0.847 155 Q CB -0.394 28.413 28.738 0.115 0.000 0.903 155 Q HN 0.669 nan 8.270 nan 0.000 0.433 156 W N 2.955 124.153 121.300 -0.171 0.000 2.338 156 W HA -0.098 4.562 4.660 -0.000 0.000 0.304 156 W C -1.098 175.341 176.519 -0.134 0.000 1.212 156 W CA 1.106 58.390 57.345 -0.102 0.000 1.264 156 W CB -0.855 28.594 29.460 -0.018 0.000 1.142 156 W HN 0.118 nan 8.180 nan 0.000 0.512 157 P HA -0.119 nan 4.420 nan 0.000 0.220 157 P C 1.581 178.728 177.300 -0.256 0.000 1.148 157 P CA 1.945 64.995 63.100 -0.084 0.000 0.803 157 P CB -0.344 31.405 31.700 0.082 0.000 0.782 158 T N -0.388 113.942 114.554 -0.375 0.000 2.746 158 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 158 T C 0.812 175.300 174.700 -0.353 0.000 1.039 158 T CA 0.900 62.774 62.100 -0.378 0.000 1.142 158 T CB -0.573 68.014 68.868 -0.468 0.000 0.866 158 T HN -0.112 nan 8.240 nan 0.000 0.444 162 R N 0.832 121.254 120.500 -0.130 0.000 2.075 162 R HA 0.286 4.626 4.340 -0.000 0.000 0.232 162 R C 2.225 178.439 176.300 -0.144 0.000 1.126 162 R CA 1.609 57.639 56.100 -0.117 0.000 0.963 162 R CB -0.515 29.719 30.300 -0.109 0.000 0.858 162 R HN 0.459 nan 8.270 nan 0.000 0.435 163 L N 1.011 122.119 121.223 -0.191 0.000 2.046 163 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 163 L C 2.032 178.801 176.870 -0.168 0.000 1.077 163 L CA 1.957 56.661 54.840 -0.226 0.000 0.747 163 L CB -0.538 41.358 42.059 -0.272 0.000 0.896 163 L HN 0.118 nan 8.230 nan 0.000 0.432 164 E N -0.718 119.416 120.200 -0.109 0.000 2.077 164 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 164 E C 2.058 178.647 176.600 -0.018 0.000 0.989 164 E CA 1.676 58.065 56.400 -0.019 0.000 0.800 164 E CB -0.181 29.570 29.700 0.085 0.000 0.746 164 E HN 0.607 nan 8.360 nan 0.000 0.452 165 S N 0.330 116.018 115.700 -0.020 0.000 2.368 165 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 165 S C 2.031 176.685 174.600 0.089 0.000 1.030 165 S CA 1.306 59.516 58.200 0.017 0.000 0.999 165 S CB -0.512 62.699 63.200 0.017 0.000 0.844 165 S HN 0.448 nan 8.310 nan 0.000 0.459 166 Q N 1.222 121.024 119.800 0.004 0.000 2.084 166 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 166 Q C 2.003 178.028 176.000 0.041 0.000 0.978 166 Q CA 1.154 56.955 55.803 -0.004 0.000 0.844 166 Q CB -0.338 28.302 28.738 -0.162 0.000 0.898 166 Q HN 0.508 nan 8.270 nan 0.000 0.426 167 L N 1.050 122.243 121.223 -0.050 0.000 2.275 167 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 167 L C 2.549 179.420 176.870 0.003 0.000 1.119 167 L CA 1.027 55.835 54.840 -0.054 0.000 0.790 167 L CB -0.457 41.544 42.059 -0.096 0.000 0.919 167 L HN 0.379 nan 8.230 nan 0.000 0.443 168 S N -1.681 114.015 115.700 -0.006 0.000 2.547 168 S HA -0.179 4.291 4.470 -0.000 0.000 0.235 168 S C 1.313 175.799 174.600 -0.189 0.000 0.980 168 S CA 0.685 58.823 58.200 -0.103 0.000 0.941 168 S CB -0.512 62.588 63.200 -0.167 0.000 0.763 168 S HN 0.527 nan 8.310 nan 0.000 0.532 169 H N 0.631 119.677 119.070 -0.039 0.000 2.529 169 H HA 0.433 4.989 4.556 -0.000 0.000 0.277 169 H C 1.612 176.924 175.328 -0.026 0.000 1.004 169 H CA 0.151 56.179 56.048 -0.033 0.000 1.167 169 H CB 0.067 29.803 29.762 -0.043 0.000 1.445 169 H HN 0.515 nan 8.280 nan 0.000 0.554 170 G N 0.329 109.160 108.800 0.051 0.000 2.143 170 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 170 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 170 G C 0.785 175.700 174.900 0.026 0.000 0.991 170 G CA 0.041 45.159 45.100 0.030 0.000 0.689 170 G HN 0.730 nan 8.290 nan 0.000 0.522 171 G N -0.528 108.287 108.800 0.026 0.000 2.432 171 G HA2 0.417 4.377 3.960 -0.000 0.000 0.239 171 G HA3 0.417 4.377 3.960 -0.000 0.000 0.239 171 G C 0.705 175.591 174.900 -0.024 0.000 1.291 171 G CA 0.485 45.589 45.100 0.006 0.000 0.863 171 G HN 0.115 nan 8.290 nan 0.000 0.560 172 D N 1.073 121.444 120.400 -0.048 0.000 2.097 172 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 172 D C 0.436 176.452 176.300 -0.473 0.000 0.984 172 D CA 1.226 55.064 54.000 -0.271 0.000 0.826 172 D CB 0.077 40.757 40.800 -0.200 0.000 0.973 172 D HN 0.360 nan 8.370 nan 0.000 0.460 173 F N -1.536 118.541 119.950 0.211 0.000 2.664 173 F HA 0.292 4.819 4.527 -0.000 0.000 0.317 173 F C 1.105 176.954 175.800 0.082 0.000 1.108 173 F CA -0.982 57.175 58.000 0.262 0.000 0.957 173 F CB 1.473 40.609 39.000 0.226 0.000 1.365 173 F HN -0.381 nan 8.300 nan 0.000 0.475 174 L N 0.030 121.407 121.223 0.256 0.000 2.083 174 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 174 L C 0.903 177.596 176.870 -0.296 0.000 1.083 174 L CA 1.851 56.611 54.840 -0.135 0.000 0.752 174 L CB -0.232 41.723 42.059 -0.173 0.000 0.899 174 L HN 0.516 nan 8.230 nan 0.000 0.433 175 F N -0.827 119.172 119.950 0.082 0.000 2.684 175 F HA 0.324 4.850 4.527 -0.000 0.000 0.298 175 F C 1.597 177.454 175.800 0.096 0.000 1.120 175 F CA 0.392 58.428 58.000 0.060 0.000 1.332 175 F CB 0.319 39.347 39.000 0.047 0.000 0.986 175 F HN 0.105 nan 8.300 nan 0.000 0.524 176 G N 0.911 109.855 108.800 0.240 0.000 4.236 176 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 176 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 176 G C 0.801 175.905 174.900 0.341 0.000 1.354 176 G CA -0.013 45.229 45.100 0.237 0.000 0.966 176 G HN 0.686 nan 8.290 nan 0.000 0.624 177 A N 3.241 126.226 122.820 0.275 0.000 2.366 177 A HA 0.644 4.964 4.320 -0.000 0.000 0.249 177 A C -1.308 176.375 177.584 0.166 0.000 1.084 177 A CA -0.008 52.167 52.037 0.230 0.000 0.794 177 A CB 0.247 19.331 19.000 0.140 0.000 1.034 177 A HN 0.574 nan 8.150 nan 0.000 0.491 178 P HA 0.280 nan 4.420 nan 0.000 0.275 178 P C -0.666 176.442 177.300 -0.320 0.000 1.228 178 P CA -0.042 62.657 63.100 -0.668 0.000 0.786 178 P CB 1.208 32.290 31.700 -1.031 0.000 0.927 179 S N 1.498 116.981 115.700 -0.362 0.000 2.661 179 S HA 0.318 4.788 4.470 -0.000 0.000 0.285 179 S C 0.861 175.283 174.600 -0.295 0.000 1.138 179 S CA -0.641 57.429 58.200 -0.216 0.000 0.855 179 S CB 0.897 64.072 63.200 -0.041 0.000 1.136 179 S HN 0.380 nan 8.310 nan 0.000 0.484 180 I N 1.526 121.994 120.570 -0.170 0.000 2.614 180 I HA 0.002 4.172 4.170 -0.000 0.000 0.258 180 I C 2.127 178.197 176.117 -0.077 0.000 1.189 180 I CA 1.376 62.605 61.300 -0.119 0.000 1.462 180 I CB -1.015 36.717 38.000 -0.447 0.000 1.092 180 I HN 0.812 nan 8.210 nan 0.000 0.442 181 A N -0.175 122.616 122.820 -0.049 0.000 1.933 181 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 181 A C 2.070 179.715 177.584 0.101 0.000 1.175 181 A CA 1.939 54.028 52.037 0.086 0.000 0.628 181 A CB -0.820 18.336 19.000 0.261 0.000 0.814 181 A HN 0.517 nan 8.150 nan 0.000 0.444 182 D N -0.825 119.568 120.400 -0.013 0.000 2.144 182 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 182 D C 1.590 177.867 176.300 -0.038 0.000 0.984 182 D CA 1.304 55.359 54.000 0.091 0.000 0.834 182 D CB -0.255 40.482 40.800 -0.106 0.000 0.955 182 D HN 0.479 nan 8.370 nan 0.000 0.465 183 F N 1.523 121.460 119.950 -0.021 0.000 2.146 183 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 183 F C 2.840 178.648 175.800 0.013 0.000 1.096 183 F CA 0.511 58.461 58.000 -0.083 0.000 1.275 183 F CB -0.855 37.997 39.000 -0.246 0.000 1.008 183 F HN -0.167 nan 8.300 nan 0.000 0.480 184 S N 0.032 115.841 115.700 0.181 0.000 2.356 184 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 184 S C 2.342 177.068 174.600 0.211 0.000 1.032 184 S CA 1.327 59.616 58.200 0.148 0.000 1.005 184 S CB -0.503 62.749 63.200 0.085 0.000 0.867 184 S HN 0.133 nan 8.310 nan 0.000 0.449 185 V N 1.908 121.975 119.914 0.255 0.000 2.358 185 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 185 V C 2.604 178.945 176.094 0.410 0.000 1.047 185 V CA 1.636 64.123 62.300 0.312 0.000 1.035 185 V CB -1.212 30.820 31.823 0.348 0.000 0.658 185 V HN 0.528 nan 8.190 nan 0.000 0.452 186 A N -0.922 122.159 122.820 0.434 0.000 1.933 186 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 186 A C 2.215 180.025 177.584 0.377 0.000 1.175 186 A CA 1.977 54.208 52.037 0.323 0.000 0.628 186 A CB -0.940 18.104 19.000 0.073 0.000 0.814 186 A HN 0.750 nan 8.150 nan 0.000 0.444 187 H N 0.001 119.208 119.070 0.229 0.000 2.353 187 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 187 H C 2.412 177.985 175.328 0.409 0.000 1.090 187 H CA 2.104 58.295 56.048 0.239 0.000 1.327 187 H CB 0.072 29.901 29.762 0.113 0.000 1.383 187 H HN 0.604 nan 8.280 nan 0.000 0.508 188 T N -0.537 114.170 114.554 0.256 0.000 2.788 188 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 188 T C 2.256 177.118 174.700 0.270 0.000 1.044 188 T CA 1.245 63.451 62.100 0.176 0.000 1.139 188 T CB -0.623 68.352 68.868 0.178 0.000 0.867 188 T HN 0.308 nan 8.240 nan 0.000 0.454 189 L N -1.289 120.155 121.223 0.368 0.000 2.093 189 L HA 0.079 4.418 4.340 -0.000 0.000 0.208 189 L C 2.575 179.670 176.870 0.376 0.000 1.085 189 L CA 1.628 56.703 54.840 0.391 0.000 0.755 189 L CB -0.647 41.671 42.059 0.430 0.000 0.904 189 L HN 0.451 nan 8.230 nan 0.000 0.435 190 W N 0.511 121.941 121.300 0.217 0.000 2.388 190 W HA -0.270 4.390 4.660 -0.000 0.000 0.294 190 W C 2.376 178.989 176.519 0.157 0.000 1.212 190 W CA 1.111 58.568 57.345 0.186 0.000 1.271 190 W CB -0.318 29.271 29.460 0.216 0.000 1.126 190 W HN 0.033 nan 8.180 nan 0.000 0.535 191 F N 0.402 120.426 119.950 0.123 0.000 2.134 191 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 191 F C 1.978 177.623 175.800 -0.259 0.000 1.097 191 F CA 1.570 59.458 58.000 -0.187 0.000 1.264 191 F CB -0.646 38.254 39.000 -0.168 0.000 1.001 191 F HN -0.192 nan 8.300 nan 0.000 0.479 192 L N 0.498 121.788 121.223 0.111 0.000 2.083 192 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 192 L C 2.237 179.080 176.870 -0.045 0.000 1.083 192 L CA 1.648 56.511 54.840 0.038 0.000 0.752 192 L CB -1.175 40.947 42.059 0.106 0.000 0.899 192 L HN 0.061 nan 8.230 nan 0.000 0.433 193 K N -0.784 119.571 120.400 -0.074 0.000 2.439 193 K HA -0.111 4.209 4.320 -0.000 0.000 0.197 193 K C 1.810 178.268 176.600 -0.238 0.000 1.041 193 K CA 0.291 56.516 56.287 -0.103 0.000 0.970 193 K CB 0.206 32.685 32.500 -0.034 0.000 0.773 193 K HN 0.242 nan 8.250 nan 0.000 0.479 194 Q N 0.291 119.844 119.800 -0.411 0.000 2.436 194 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 194 Q C -0.068 175.764 176.000 -0.280 0.000 0.965 194 Q CA 0.731 56.259 55.803 -0.459 0.000 0.910 194 Q CB 0.273 28.584 28.738 -0.711 0.000 0.980 194 Q HN 0.239 nan 8.270 nan 0.000 0.491 195 T N -3.344 111.085 114.554 -0.209 0.000 2.848 195 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 195 T C -2.303 172.347 174.700 -0.083 0.000 0.995 195 T CA -2.019 60.005 62.100 -0.126 0.000 0.970 195 T CB 2.039 70.846 68.868 -0.102 0.000 0.976 195 T HN -0.239 nan 8.240 nan 0.000 0.441 196 P HA -0.093 nan 4.420 nan 0.000 0.218 196 P C 2.026 179.295 177.300 -0.053 0.000 1.149 196 P CA 0.658 63.727 63.100 -0.052 0.000 0.817 196 P CB -0.173 31.501 31.700 -0.044 0.000 0.785 197 V N -2.284 117.602 119.914 -0.046 0.000 2.407 197 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 197 V C 1.995 178.048 176.094 -0.068 0.000 1.055 197 V CA 2.544 64.812 62.300 -0.053 0.000 1.049 197 V CB -2.527 29.281 31.823 -0.025 0.000 0.662 197 V HN 0.211 nan 8.190 nan 0.000 0.455 198 T N -2.745 111.801 114.554 -0.013 0.000 3.107 198 T HA 0.429 4.779 4.350 -0.000 0.000 0.249 198 T C 1.773 176.514 174.700 0.070 0.000 1.096 198 T CA 0.731 62.884 62.100 0.087 0.000 1.012 198 T CB 0.269 69.225 68.868 0.145 0.000 0.977 198 T HN 0.698 nan 8.240 nan 0.000 0.527 199 A N 2.888 125.702 122.820 -0.011 0.000 1.933 199 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 199 A C 0.103 177.714 177.584 0.045 0.000 1.175 199 A CA 0.913 52.963 52.037 0.022 0.000 0.628 199 A CB -1.464 17.531 19.000 -0.008 0.000 0.814 199 A HN 0.467 nan 8.150 nan 0.000 0.444 200 P HA -0.090 nan 4.420 nan 0.000 0.222 200 P C 0.851 178.171 177.300 0.033 0.000 1.147 200 P CA 0.712 63.761 63.100 -0.084 0.000 0.790 200 P CB -0.139 31.421 31.700 -0.233 0.000 0.780 201 F N -0.716 119.339 119.950 0.175 0.000 2.134 201 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 201 F C 2.295 178.440 175.800 0.575 0.000 1.097 201 F CA 1.178 59.384 58.000 0.343 0.000 1.264 201 F CB -1.537 37.496 39.000 0.054 0.000 1.001 201 F HN -0.237 nan 8.300 nan 0.000 0.479 202 V N -0.400 119.866 119.914 0.587 0.000 2.323 202 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 202 V C 1.962 178.305 176.094 0.416 0.000 1.041 202 V CA 1.885 64.487 62.300 0.502 0.000 1.025 202 V CB -0.611 31.435 31.823 0.373 0.000 0.656 202 V HN 0.179 nan 8.190 nan 0.000 0.451 203 D N 0.286 120.842 120.400 0.260 0.000 2.218 203 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 203 D C 1.719 178.080 176.300 0.102 0.000 0.976 203 D CA 1.140 55.233 54.000 0.156 0.000 0.853 203 D CB -0.300 40.548 40.800 0.079 0.000 0.939 203 D HN 0.416 nan 8.370 nan 0.000 0.481 204 D N -0.572 119.862 120.400 0.057 0.000 2.348 204 D HA -0.102 4.537 4.640 -0.000 0.000 0.216 204 D C -0.081 175.986 176.300 -0.388 0.000 0.970 204 D CA 0.493 54.376 54.000 -0.194 0.000 0.889 204 D CB -0.081 40.531 40.800 -0.313 0.000 0.912 204 D HN 0.345 nan 8.370 nan 0.000 0.524 205 Y N 0.496 120.862 120.300 0.111 0.000 2.478 205 Y HA 0.229 4.778 4.550 -0.000 0.000 0.329 205 Y C -1.382 174.571 175.900 0.088 0.000 0.967 205 Y CA -2.381 55.772 58.100 0.088 0.000 1.255 205 Y CB 1.431 39.945 38.460 0.089 0.000 1.103 205 Y HN -0.149 nan 8.280 nan 0.000 0.497 206 P HA -0.155 nan 4.420 nan 0.000 0.215 206 P C 1.019 178.393 177.300 0.124 0.000 1.157 206 P CA 1.667 64.831 63.100 0.106 0.000 0.863 206 P CB 0.365 32.099 31.700 0.056 0.000 0.787 207 S N 0.105 115.875 115.700 0.117 0.000 2.419 207 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 207 S C 2.185 176.881 174.600 0.160 0.000 1.016 207 S CA 1.071 59.333 58.200 0.104 0.000 0.974 207 S CB -1.517 61.719 63.200 0.061 0.000 0.786 207 S HN -0.017 nan 8.310 nan 0.000 0.492 208 V N 1.794 121.827 119.914 0.198 0.000 2.427 208 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 208 V C 2.551 178.856 176.094 0.351 0.000 1.051 208 V CA 1.810 64.278 62.300 0.279 0.000 1.048 208 V CB -0.923 31.064 31.823 0.272 0.000 0.666 208 V HN 0.460 nan 8.190 nan 0.000 0.456 209 S N -0.087 115.767 115.700 0.255 0.000 2.382 209 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 209 S C 2.017 176.724 174.600 0.177 0.000 1.027 209 S CA 1.495 59.822 58.200 0.211 0.000 0.991 209 S CB -0.134 63.162 63.200 0.159 0.000 0.823 209 S HN 0.421 nan 8.310 nan 0.000 0.469 210 V N 0.244 120.258 119.914 0.166 0.000 2.295 210 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 210 V C 1.871 178.047 176.094 0.137 0.000 1.049 210 V CA 1.849 64.224 62.300 0.125 0.000 1.024 210 V CB -0.839 31.052 31.823 0.113 0.000 0.648 210 V HN 0.763 nan 8.190 nan 0.000 0.447 211 W N 0.631 121.951 121.300 0.033 0.000 2.363 211 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 211 W C 2.076 178.647 176.519 0.087 0.000 1.212 211 W CA 1.543 58.899 57.345 0.018 0.000 1.260 211 W CB -0.324 29.143 29.460 0.013 0.000 1.131 211 W HN 0.209 nan 8.180 nan 0.000 0.530 212 L N 1.332 122.506 121.223 -0.082 0.000 2.046 212 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 212 L C 1.893 178.657 176.870 -0.177 0.000 1.077 212 L CA 2.364 57.028 54.840 -0.294 0.000 0.747 212 L CB -1.141 40.971 42.059 0.089 0.000 0.896 212 L HN -0.113 nan 8.230 nan 0.000 0.432 213 D N -0.249 120.126 120.400 -0.042 0.000 2.144 213 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 213 D C 2.443 178.735 176.300 -0.014 0.000 0.984 213 D CA 1.648 55.652 54.000 0.007 0.000 0.834 213 D CB -0.048 40.772 40.800 0.033 0.000 0.955 213 D HN 0.412 nan 8.370 nan 0.000 0.465 214 R N 0.884 121.346 120.500 -0.063 0.000 2.081 214 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 214 R C 2.505 178.881 176.300 0.127 0.000 1.131 214 R CA 1.476 57.568 56.100 -0.014 0.000 0.960 214 R CB -1.521 28.726 30.300 -0.088 0.000 0.856 214 R HN 0.223 nan 8.270 nan 0.000 0.436 215 V N 1.579 121.500 119.914 0.012 0.000 2.358 215 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 215 V C 2.498 178.792 176.094 0.334 0.000 1.047 215 V CA 1.567 63.969 62.300 0.171 0.000 1.035 215 V CB -0.445 31.215 31.823 -0.271 0.000 0.658 215 V HN 0.499 nan 8.190 nan 0.000 0.452 216 L N 0.974 122.289 121.223 0.154 0.000 2.465 216 L HA 0.040 4.380 4.340 -0.000 0.000 0.224 216 L C 2.560 179.539 176.870 0.180 0.000 1.145 216 L CA 1.678 56.620 54.840 0.170 0.000 0.834 216 L CB -2.093 40.047 42.059 0.134 0.000 0.944 216 L HN 0.468 nan 8.230 nan 0.000 0.451 217 G N 0.046 108.933 108.800 0.145 0.000 2.448 217 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 217 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 217 G C 1.423 176.336 174.900 0.022 0.000 1.127 217 G CA 0.170 45.284 45.100 0.024 0.000 0.766 217 G HN 0.270 nan 8.290 nan 0.000 0.552 218 F N 1.362 121.407 119.950 0.158 0.000 2.333 218 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 218 F C 2.171 178.053 175.800 0.137 0.000 1.083 218 F CA 0.692 58.802 58.000 0.184 0.000 1.395 218 F CB -0.299 38.890 39.000 0.315 0.000 1.056 218 F HN 0.405 nan 8.300 nan 0.000 0.529 219 G N 0.034 108.990 108.800 0.260 0.000 2.645 219 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 219 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 219 G C 0.071 175.158 174.900 0.311 0.000 1.322 219 G CA 0.184 45.369 45.100 0.141 0.000 0.898 219 G HN 0.566 nan 8.290 nan 0.000 0.573 220 H N 1.098 120.258 119.070 0.149 0.000 2.542 220 H HA 0.417 4.973 4.556 -0.000 0.000 0.283 220 H C 1.728 177.265 175.328 0.348 0.000 1.059 220 H CA 0.143 56.313 56.048 0.203 0.000 1.162 220 H CB 0.211 30.135 29.762 0.271 0.000 1.539 220 H HN 1.606 nan 8.280 nan 0.000 0.543 221 G N 1.207 110.220 108.800 0.354 0.000 2.566 221 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 221 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 221 G C -0.258 174.779 174.900 0.227 0.000 1.225 221 G CA 0.009 45.293 45.100 0.306 0.000 0.966 221 G HN 0.343 nan 8.290 nan 0.000 0.560 222 S N 0.212 115.996 115.700 0.141 0.000 2.594 222 S HA 0.676 5.146 4.470 -0.000 0.000 0.296 222 S C -0.038 174.287 174.600 -0.458 0.000 1.124 222 S CA -0.021 58.123 58.200 -0.094 0.000 1.011 222 S CB 1.124 64.291 63.200 -0.054 0.000 1.016 222 S HN 1.224 nan 8.310 nan 0.000 0.485 223 L N 0.974 121.818 121.223 -0.632 0.000 2.333 223 L HA 1.028 5.368 4.340 -0.000 0.000 0.263 223 L C -0.415 176.158 176.870 -0.496 0.000 1.014 223 L CA -0.824 53.423 54.840 -0.987 0.000 0.820 223 L CB 2.157 43.159 42.059 -1.762 0.000 1.352 223 L HN 0.592 nan 8.230 nan 0.000 0.421 224 S N -1.030 114.427 115.700 -0.404 0.000 2.536 224 S HA 0.499 4.969 4.470 -0.000 0.000 0.287 224 S C -0.922 173.577 174.600 -0.167 0.000 1.101 224 S CA -0.760 57.310 58.200 -0.216 0.000 0.950 224 S CB 1.817 64.927 63.200 -0.149 0.000 1.056 224 S HN 0.743 nan 8.310 nan 0.000 0.481 225 D N 0.577 120.912 120.400 -0.108 0.000 2.368 225 D HA 0.590 5.230 4.640 -0.000 0.000 0.240 225 D C -0.713 175.553 176.300 -0.056 0.000 1.169 225 D CA 0.228 54.187 54.000 -0.069 0.000 0.906 225 D CB 0.806 41.575 40.800 -0.050 0.000 1.187 225 D HN 0.574 nan 8.370 nan 0.000 0.435 226 L N 0.871 122.066 121.223 -0.047 0.000 2.513 226 L HA 0.310 4.650 4.340 -0.000 0.000 0.261 226 L C -0.686 176.148 176.870 -0.059 0.000 0.945 226 L CA -0.514 54.297 54.840 -0.048 0.000 0.848 226 L CB 1.940 43.973 42.059 -0.043 0.000 1.334 226 L HN 0.330 nan 8.230 nan 0.000 0.407 227 S N 1.397 117.069 115.700 -0.048 0.000 2.576 227 S HA 0.147 4.617 4.470 -0.000 0.000 0.276 227 S C 1.385 175.948 174.600 -0.062 0.000 1.339 227 S CA 0.471 58.642 58.200 -0.047 0.000 1.039 227 S CB 1.152 64.334 63.200 -0.030 0.000 0.902 227 S HN 0.937 nan 8.310 nan 0.000 0.516 228 S N 4.070 119.733 115.700 -0.061 0.000 2.383 228 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 228 S C 2.055 176.641 174.600 -0.025 0.000 1.030 228 S CA 1.496 59.661 58.200 -0.059 0.000 1.002 228 S CB -0.985 62.191 63.200 -0.039 0.000 0.829 228 S HN 1.022 nan 8.310 nan 0.000 0.467 229 A N 1.577 124.386 122.820 -0.019 0.000 1.902 229 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 229 A C 2.575 180.156 177.584 -0.005 0.000 1.181 229 A CA 1.854 53.887 52.037 -0.007 0.000 0.623 229 A CB -1.531 17.464 19.000 -0.009 0.000 0.818 229 A HN 0.927 nan 8.150 nan 0.000 0.443 230 A N -0.153 122.660 122.820 -0.012 0.000 1.902 230 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 230 A C 2.490 180.077 177.584 0.003 0.000 1.181 230 A CA 2.049 54.082 52.037 -0.007 0.000 0.623 230 A CB -0.981 18.011 19.000 -0.014 0.000 0.818 230 A HN 1.063 nan 8.150 nan 0.000 0.443 231 A N -0.176 122.647 122.820 0.005 0.000 1.933 231 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 231 A C 1.887 179.500 177.584 0.048 0.000 1.175 231 A CA 1.707 53.767 52.037 0.038 0.000 0.628 231 A CB -0.568 18.462 19.000 0.050 0.000 0.814 231 A HN 0.420 nan 8.150 nan 0.000 0.444 232 I N 0.253 120.845 120.570 0.037 0.000 2.286 232 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 232 I C 2.224 178.350 176.117 0.016 0.000 1.115 232 I CA 1.175 62.493 61.300 0.030 0.000 1.392 232 I CB -0.725 37.289 38.000 0.023 0.000 1.065 232 I HN 0.200 nan 8.210 nan 0.000 0.418 233 E N 0.559 120.765 120.200 0.011 0.000 2.110 233 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 233 E C 2.380 178.981 176.600 0.003 0.000 0.988 233 E CA 1.129 57.532 56.400 0.004 0.000 0.804 233 E CB -0.290 29.411 29.700 0.002 0.000 0.745 233 E HN 0.492 nan 8.360 nan 0.000 0.458 234 I N 0.618 121.193 120.570 0.008 0.000 2.286 234 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 234 I C 2.376 178.493 176.117 -0.001 0.000 1.115 234 I CA 0.974 62.277 61.300 0.006 0.000 1.392 234 I CB -0.489 37.521 38.000 0.017 0.000 1.065 234 I HN -0.015 nan 8.210 nan 0.000 0.418 235 A N 1.033 123.853 122.820 0.001 0.000 1.855 235 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 235 A C 2.571 180.140 177.584 -0.024 0.000 1.191 235 A CA 2.205 54.233 52.037 -0.016 0.000 0.613 235 A CB -0.905 18.089 19.000 -0.010 0.000 0.829 235 A HN 0.475 nan 8.150 nan 0.000 0.442 236 S N 0.255 115.946 115.700 -0.015 0.000 2.382 236 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 236 S C 1.922 176.511 174.600 -0.019 0.000 1.027 236 S CA 1.916 60.106 58.200 -0.017 0.000 0.991 236 S CB -1.345 61.850 63.200 -0.009 0.000 0.823 236 S HN 0.884 nan 8.310 nan 0.000 0.469 237 N N 1.585 120.277 118.700 -0.014 0.000 2.142 237 N HA 0.388 5.128 4.740 -0.000 0.000 0.186 237 N C 1.043 176.542 175.510 -0.019 0.000 1.023 237 N CA 1.311 54.353 53.050 -0.013 0.000 0.852 237 N CB -1.074 37.408 38.487 -0.008 0.000 0.998 237 N HN 0.965 nan 8.380 nan 0.000 0.424 238 A N -0.133 122.673 122.820 -0.022 0.000 2.272 238 A HA 0.586 4.905 4.320 -0.000 0.000 0.275 238 A C 0.706 178.263 177.584 -0.045 0.000 1.096 238 A CA 0.413 52.433 52.037 -0.028 0.000 0.822 238 A CB 0.122 19.109 19.000 -0.023 0.000 1.088 238 A HN 0.817 nan 8.150 nan 0.000 0.495 239 T N -0.763 113.763 114.554 -0.046 0.000 2.885 239 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 239 T C -2.914 171.741 174.700 -0.075 0.000 1.019 239 T CA -1.773 60.285 62.100 -0.070 0.000 1.010 239 T CB 1.165 70.003 68.868 -0.051 0.000 1.022 239 T HN 0.382 nan 8.240 nan 0.000 0.466 240 P HA 0.424 nan 4.420 nan 0.000 0.269 240 P C -0.159 177.149 177.300 0.013 0.000 1.209 240 P CA -0.387 62.647 63.100 -0.109 0.000 0.776 240 P CB 0.167 31.606 31.700 -0.435 0.000 0.876 241 A N 4.204 127.073 122.820 0.081 0.000 2.366 241 A HA 0.420 4.740 4.320 -0.000 0.000 0.250 241 A C -1.930 175.707 177.584 0.089 0.000 1.099 241 A CA -0.816 51.267 52.037 0.076 0.000 0.794 241 A CB -1.379 17.676 19.000 0.092 0.000 1.056 241 A HN 0.470 nan 8.150 nan 0.000 0.499 242 P HA 0.289 nan 4.420 nan 0.000 0.275 242 P C -0.640 176.652 177.300 -0.014 0.000 1.228 242 P CA -0.102 63.015 63.100 0.029 0.000 0.786 242 P CB 0.295 32.002 31.700 0.011 0.000 0.927 243 L N 3.854 125.050 121.223 -0.045 0.000 2.483 243 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 243 L C -1.311 175.438 176.870 -0.202 0.000 1.213 243 L CA -1.583 53.149 54.840 -0.180 0.000 0.843 243 L CB -0.618 41.364 42.059 -0.129 0.000 1.107 243 L HN 0.354 nan 8.230 nan 0.000 0.487 244 P HA 0.077 nan 4.420 nan 0.000 0.274 244 P C -1.389 175.819 177.300 -0.153 0.000 1.231 244 P CA -0.348 62.587 63.100 -0.275 0.000 0.790 244 P CB 0.782 32.233 31.700 -0.415 0.000 0.951 245 D N 0.912 121.301 120.400 -0.019 0.000 2.462 245 D HA 0.237 4.877 4.640 -0.000 0.000 0.245 245 D C -0.713 175.655 176.300 0.115 0.000 1.122 245 D CA -0.431 53.618 54.000 0.082 0.000 0.864 245 D CB 1.509 42.342 40.800 0.055 0.000 1.098 245 D HN 0.578 nan 8.370 nan 0.000 0.541 246 E N 1.296 121.619 120.200 0.205 0.000 2.408 246 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 246 E C -1.408 175.296 176.600 0.174 0.000 0.935 246 E CA -0.783 55.720 56.400 0.172 0.000 0.775 246 E CB 1.751 31.564 29.700 0.188 0.000 1.277 246 E HN 0.272 nan 8.360 nan 0.000 0.455 247 T N 0.703 115.337 114.554 0.135 0.000 2.794 247 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 247 T C -0.842 173.958 174.700 0.167 0.000 0.987 247 T CA -0.609 61.557 62.100 0.111 0.000 0.993 247 T CB 0.503 69.408 68.868 0.061 0.000 0.939 247 T HN 0.380 nan 8.240 nan 0.000 0.449 248 F N 2.656 122.564 119.950 -0.069 0.000 2.547 248 F HA 0.582 5.109 4.527 -0.000 0.000 0.316 248 F C -0.940 174.817 175.800 -0.071 0.000 1.121 248 F CA -1.858 56.094 58.000 -0.079 0.000 0.911 248 F CB 1.394 40.307 39.000 -0.145 0.000 1.179 248 F HN 0.546 nan 8.300 nan 0.000 0.443 249 I N 5.171 125.395 120.570 -0.577 0.000 2.269 249 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 249 I C 0.116 175.919 176.117 -0.523 0.000 1.106 249 I CA -0.381 60.675 61.300 -0.406 0.000 1.248 249 I CB 0.146 37.955 38.000 -0.318 0.000 1.444 249 I HN 0.457 nan 8.210 nan 0.000 0.497 250 D N 8.488 128.799 120.400 -0.148 0.000 2.458 250 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 250 D C -1.538 174.764 176.300 0.002 0.000 1.146 250 D CA -1.142 52.910 54.000 0.087 0.000 0.877 250 D CB 1.806 42.753 40.800 0.245 0.000 1.176 250 D HN 0.251 nan 8.370 nan 0.000 0.461 251 P HA -0.034 nan 4.420 nan 0.000 0.222 251 P C -0.009 177.310 177.300 0.031 0.000 1.147 251 P CA 0.985 64.092 63.100 0.012 0.000 0.790 251 P CB 0.300 32.039 31.700 0.066 0.000 0.780 252 N N -1.562 117.198 118.700 0.099 0.000 2.238 252 N HA 0.276 5.016 4.740 -0.000 0.000 0.222 252 N C 0.332 175.710 175.510 -0.220 0.000 1.133 252 N CA 0.215 53.276 53.050 0.018 0.000 0.854 252 N CB 0.006 38.622 38.487 0.215 0.000 1.041 252 N HN -0.083 nan 8.380 nan 0.000 0.510 253 G N 0.924 109.646 108.800 -0.130 0.000 2.350 253 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.298 253 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.298 253 G C -0.528 174.204 174.900 -0.280 0.000 1.037 253 G CA -0.057 44.931 45.100 -0.186 0.000 1.074 253 G HN 0.316 nan 8.290 nan 0.000 0.511 254 F N 0.633 120.574 119.950 -0.014 0.000 2.444 254 F HA 0.618 5.145 4.527 -0.000 0.000 0.342 254 F C 0.710 176.495 175.800 -0.026 0.000 1.121 254 F CA -0.632 57.358 58.000 -0.016 0.000 0.997 254 F CB 1.754 40.747 39.000 -0.012 0.000 1.130 254 F HN 0.302 nan 8.300 nan 0.000 0.454 255 K N 2.434 122.926 120.400 0.152 0.000 2.482 255 K HA 0.874 5.194 4.320 -0.000 0.000 0.257 255 K C -1.208 175.428 176.600 0.060 0.000 0.969 255 K CA -1.160 55.167 56.287 0.067 0.000 0.842 255 K CB 1.858 34.374 32.500 0.026 0.000 1.359 255 K HN 0.562 nan 8.250 nan 0.000 0.441 256 A N 0.229 123.067 122.820 0.029 0.000 2.531 256 A HA 0.420 4.740 4.320 -0.000 0.000 0.236 256 A C 1.257 178.864 177.584 0.038 0.000 1.062 256 A CA 1.130 53.186 52.037 0.032 0.000 0.760 256 A CB -1.039 17.981 19.000 0.034 0.000 0.995 256 A HN 1.480 nan 8.150 nan 0.000 0.501 257 G N 1.657 110.482 108.800 0.041 0.000 2.176 257 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.253 257 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.253 257 G C -0.071 174.855 174.900 0.044 0.000 0.979 257 G CA 0.384 45.508 45.100 0.040 0.000 0.641 257 G HN 0.852 nan 8.290 nan 0.000 0.530 258 D N 1.165 121.600 120.400 0.059 0.000 2.339 258 D HA 0.573 5.212 4.640 -0.000 0.000 0.245 258 D C 0.729 177.071 176.300 0.069 0.000 1.115 258 D CA 0.919 54.964 54.000 0.074 0.000 0.917 258 D CB 0.800 41.677 40.800 0.129 0.000 1.192 258 D HN 0.728 nan 8.370 nan 0.000 0.428 259 K N 0.416 120.856 120.400 0.065 0.000 2.234 259 K HA 0.633 4.953 4.320 -0.000 0.000 0.277 259 K C -0.279 176.358 176.600 0.061 0.000 1.038 259 K CA -0.754 55.565 56.287 0.052 0.000 0.888 259 K CB 0.627 33.152 32.500 0.042 0.000 1.091 259 K HN 0.421 nan 8.250 nan 0.000 0.467 260 V N -1.877 118.058 119.914 0.036 0.000 3.040 260 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 260 V C -0.169 175.912 176.094 -0.021 0.000 1.115 260 V CA -1.134 61.172 62.300 0.011 0.000 0.998 260 V CB 1.710 33.503 31.823 -0.049 0.000 1.042 260 V HN 1.189 nan 8.190 nan 0.000 0.433 261 A N 3.162 125.958 122.820 -0.040 0.000 2.303 261 A HA 0.895 5.214 4.320 -0.000 0.000 0.320 261 A C -0.710 176.798 177.584 -0.126 0.000 1.192 261 A CA -0.586 51.419 52.037 -0.053 0.000 0.821 261 A CB 0.690 19.677 19.000 -0.021 0.000 1.188 261 A HN 0.878 nan 8.150 nan 0.000 0.492 262 I N 2.280 122.734 120.570 -0.193 0.000 2.362 262 I HA 0.548 4.717 4.170 -0.000 0.000 0.289 262 I C 0.413 176.383 176.117 -0.245 0.000 0.994 262 I CA -0.006 61.085 61.300 -0.349 0.000 1.158 262 I CB 1.784 39.322 38.000 -0.770 0.000 1.315 262 I HN 0.722 nan 8.210 nan 0.000 0.451 263 A N 5.145 127.904 122.820 -0.101 0.000 2.365 263 A HA 0.873 5.193 4.320 -0.000 0.000 0.318 263 A C -0.266 177.362 177.584 0.073 0.000 1.091 263 A CA -0.680 51.372 52.037 0.026 0.000 0.763 263 A CB 1.377 20.382 19.000 0.008 0.000 1.248 263 A HN 0.750 nan 8.150 nan 0.000 0.442 264 A N 1.561 124.439 122.820 0.097 0.000 2.488 264 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 264 A C 1.163 178.642 177.584 -0.176 0.000 1.083 264 A CA -0.058 51.844 52.037 -0.225 0.000 0.768 264 A CB -0.042 18.927 19.000 -0.053 0.000 1.017 264 A HN 1.224 nan 8.150 nan 0.000 0.496 265 V N 2.387 122.151 119.914 -0.251 0.000 2.295 265 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 265 V C 2.037 178.074 176.094 -0.095 0.000 1.049 265 V CA 2.433 64.653 62.300 -0.134 0.000 1.024 265 V CB -0.659 31.089 31.823 -0.125 0.000 0.648 265 V HN 0.912 nan 8.190 nan 0.000 0.447 266 D N -0.803 119.531 120.400 -0.111 0.000 2.103 266 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 266 D C 1.499 177.771 176.300 -0.047 0.000 0.978 266 D CA 2.185 56.145 54.000 -0.066 0.000 0.829 266 D CB -0.103 40.663 40.800 -0.057 0.000 0.981 266 D HN 0.605 nan 8.370 nan 0.000 0.464 267 Y N 0.257 120.527 120.300 -0.049 0.000 2.706 267 Y HA 0.598 5.148 4.550 -0.000 0.000 0.255 267 Y C 1.195 177.082 175.900 -0.023 0.000 1.163 267 Y CA -0.253 57.826 58.100 -0.035 0.000 1.174 267 Y CB -0.294 38.141 38.460 -0.043 0.000 1.200 267 Y HN -0.036 nan 8.280 nan 0.000 0.544 268 G N 1.000 109.793 108.800 -0.013 0.000 2.491 268 G HA2 0.442 4.402 3.960 -0.000 0.000 0.238 268 G HA3 0.442 4.402 3.960 -0.000 0.000 0.238 268 G C 0.402 175.308 174.900 0.010 0.000 1.277 268 G CA 0.636 45.745 45.100 0.016 0.000 0.851 268 G HN 1.404 nan 8.290 nan 0.000 0.573 272 V N 1.354 121.291 119.914 0.039 0.000 2.376 272 V HA 0.689 4.809 4.120 -0.000 0.000 0.287 272 V C 0.576 176.688 176.094 0.032 0.000 1.015 272 V CA 0.221 62.561 62.300 0.066 0.000 0.834 272 V CB 0.743 32.648 31.823 0.137 0.000 1.001 272 V HN 1.423 nan 8.190 nan 0.000 0.428 273 E N 2.502 122.725 120.200 0.038 0.000 2.390 273 E HA 0.762 5.112 4.350 -0.000 0.000 0.261 273 E C 0.529 177.153 176.600 0.039 0.000 1.076 273 E CA 0.281 56.698 56.400 0.029 0.000 0.905 273 E CB 1.507 31.224 29.700 0.030 0.000 0.984 273 E HN 1.546 nan 8.360 nan 0.000 0.427 274 G N -1.618 107.202 108.800 0.034 0.000 2.317 274 G HA2 0.620 4.580 3.960 -0.000 0.000 0.293 274 G HA3 0.620 4.580 3.960 -0.000 0.000 0.293 274 G C -0.945 173.978 174.900 0.038 0.000 1.287 274 G CA 0.434 45.560 45.100 0.044 0.000 0.850 274 G HN 1.174 nan 8.290 nan 0.000 0.515 275 E N -0.444 119.783 120.200 0.045 0.000 2.210 275 E HA 0.736 5.086 4.350 -0.000 0.000 0.266 275 E C -0.117 176.501 176.600 0.029 0.000 0.883 275 E CA -0.750 55.675 56.400 0.040 0.000 0.761 275 E CB 1.793 31.521 29.700 0.047 0.000 1.156 275 E HN 0.831 nan 8.360 nan 0.000 0.412 279 T N 3.833 117.840 114.554 -0.912 0.000 2.840 279 T HA 0.813 5.163 4.350 -0.000 0.000 0.287 279 T C -0.529 173.520 174.700 -1.085 0.000 0.991 279 T CA 0.210 61.892 62.100 -0.697 0.000 0.964 279 T CB 0.880 69.612 68.868 -0.227 0.000 0.954 279 T HN 1.199 nan 8.240 nan 0.000 0.438 280 G N 3.260 111.512 108.800 -0.913 0.000 2.766 280 G HA2 0.440 4.400 3.960 -0.000 0.000 0.288 280 G HA3 0.440 4.400 3.960 -0.000 0.000 0.288 280 G C 0.345 174.622 174.900 -1.038 0.000 1.408 280 G CA -0.756 43.851 45.100 -0.822 0.000 0.852 280 G HN 0.664 nan 8.290 nan 0.000 0.487 281 R N -0.630 119.424 120.500 -0.744 0.000 2.073 281 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 281 R C 1.773 177.942 176.300 -0.218 0.000 1.134 281 R CA 1.528 57.359 56.100 -0.447 0.000 0.952 281 R CB 0.126 30.365 30.300 -0.102 0.000 0.850 281 R HN 0.472 nan 8.270 nan 0.000 0.433 282 E N -0.599 119.524 120.200 -0.129 0.000 2.460 282 E HA 0.098 4.448 4.350 -0.000 0.000 0.200 282 E C -0.213 176.363 176.600 -0.041 0.000 1.011 282 E CA 0.232 56.592 56.400 -0.066 0.000 0.912 282 E CB 0.885 30.558 29.700 -0.046 0.000 0.953 282 E HN 0.282 nan 8.360 nan 0.000 0.494 283 E N 0.100 120.281 120.200 -0.031 0.000 2.408 283 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 283 E C -1.559 175.057 176.600 0.025 0.000 0.935 283 E CA -0.573 55.831 56.400 0.007 0.000 0.775 283 E CB 1.769 31.471 29.700 0.004 0.000 1.277 283 E HN -0.141 nan 8.360 nan 0.000 0.455 284 L N 2.835 124.060 121.223 0.004 0.000 2.388 284 L HA 0.599 4.938 4.340 -0.000 0.000 0.264 284 L C -0.944 175.917 176.870 -0.016 0.000 0.998 284 L CA -0.430 54.416 54.840 0.010 0.000 0.817 284 L CB 1.942 43.967 42.059 -0.057 0.000 1.338 284 L HN 0.470 nan 8.230 nan 0.000 0.414 285 I N 3.207 123.757 120.570 -0.034 0.000 2.498 285 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 285 I C -1.217 174.839 176.117 -0.101 0.000 1.032 285 I CA -0.629 60.559 61.300 -0.187 0.000 1.073 285 I CB 2.110 39.846 38.000 -0.440 0.000 1.251 285 I HN 0.256 nan 8.210 nan 0.000 0.426 286 L N 6.006 127.208 121.223 -0.036 0.000 2.362 286 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 286 L C -0.596 176.327 176.870 0.088 0.000 1.002 286 L CA -0.580 54.285 54.840 0.042 0.000 0.818 286 L CB 2.076 44.226 42.059 0.153 0.000 1.298 286 L HN 0.656 nan 8.230 nan 0.000 0.420 287 R N 3.634 124.214 120.500 0.134 0.000 2.514 287 R HA 0.615 4.955 4.340 -0.000 0.000 0.301 287 R C -0.874 175.500 176.300 0.123 0.000 0.962 287 R CA -0.615 55.634 56.100 0.249 0.000 0.882 287 R CB 2.080 32.550 30.300 0.282 0.000 1.143 287 R HN 0.707 nan 8.270 nan 0.000 0.452 288 R N -0.321 120.233 120.500 0.091 0.000 2.774 288 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 288 R C -1.175 175.144 176.300 0.031 0.000 1.000 288 R CA -0.962 55.171 56.100 0.056 0.000 0.906 288 R CB 1.080 31.413 30.300 0.055 0.000 1.227 288 R HN 0.484 nan 8.270 nan 0.000 0.468 289 E N 1.134 121.350 120.200 0.026 0.000 2.113 289 E HA 0.269 4.619 4.350 -0.000 0.000 0.273 289 E C -1.426 175.182 176.600 0.014 0.000 0.924 289 E CA -0.859 55.549 56.400 0.014 0.000 0.764 289 E CB 1.554 31.262 29.700 0.013 0.000 1.104 289 E HN 0.658 nan 8.360 nan 0.000 0.406 290 D N 1.582 121.987 120.400 0.008 0.000 2.375 290 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 290 D C 0.553 176.858 176.300 0.007 0.000 1.061 290 D CA -0.414 53.592 54.000 0.010 0.000 0.834 290 D CB 1.487 42.293 40.800 0.009 0.000 1.247 290 D HN 0.307 nan 8.370 nan 0.000 0.489 291 N N 1.713 120.418 118.700 0.009 0.000 2.084 291 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 291 N C 1.468 176.981 175.510 0.006 0.000 1.030 291 N CA 1.194 54.249 53.050 0.008 0.000 0.849 291 N CB 0.174 38.667 38.487 0.009 0.000 1.012 291 N HN 0.370 nan 8.380 nan 0.000 0.423 292 R N -0.012 120.492 120.500 0.008 0.000 2.075 292 R HA 0.073 4.413 4.340 -0.000 0.000 0.232 292 R C 1.596 177.899 176.300 0.004 0.000 1.126 292 R CA 1.401 57.505 56.100 0.007 0.000 0.963 292 R CB -0.265 30.041 30.300 0.011 0.000 0.858 292 R HN 0.212 nan 8.270 nan 0.000 0.435 293 A N 0.410 123.232 122.820 0.004 0.000 2.267 293 A HA 0.354 4.674 4.320 -0.000 0.000 0.213 293 A C 1.228 178.806 177.584 -0.011 0.000 1.192 293 A CA 0.651 52.687 52.037 -0.002 0.000 0.851 293 A CB 0.059 19.059 19.000 0.000 0.000 0.881 293 A HN 0.448 nan 8.150 nan 0.000 0.494 294 G N -0.791 108.004 108.800 -0.008 0.000 2.591 294 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.298 294 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.298 294 G C 0.127 175.015 174.900 -0.021 0.000 1.195 294 G CA 0.184 45.276 45.100 -0.013 0.000 0.989 294 G HN 0.902 nan 8.290 nan 0.000 0.551 295 V N 1.530 121.421 119.914 -0.038 0.000 2.370 295 V HA 0.588 4.708 4.120 -0.000 0.000 0.279 295 V C 0.654 176.688 176.094 -0.101 0.000 1.029 295 V CA 0.232 62.498 62.300 -0.057 0.000 0.870 295 V CB 0.851 32.634 31.823 -0.067 0.000 0.984 295 V HN 1.282 nan 8.190 nan 0.000 0.451 296 V N 2.437 122.298 119.914 -0.088 0.000 3.130 296 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 296 V C -0.819 175.254 176.094 -0.035 0.000 1.158 296 V CA -1.057 61.175 62.300 -0.112 0.000 1.029 296 V CB 2.107 33.886 31.823 -0.075 0.000 1.057 296 V HN 0.818 nan 8.190 nan 0.000 0.436 297 H N -0.170 118.860 119.070 -0.066 0.000 2.481 297 H HA 0.738 5.293 4.556 -0.000 0.000 0.333 297 H C -1.053 174.210 175.328 -0.108 0.000 1.066 297 H CA -0.815 55.212 56.048 -0.034 0.000 1.209 297 H CB 2.138 31.934 29.762 0.057 0.000 1.445 297 H HN 0.606 nan 8.280 nan 0.000 0.488 298 V N 3.746 123.676 119.914 0.027 0.000 2.435 298 V HA 0.155 4.275 4.120 -0.000 0.000 0.290 298 V C -0.352 175.591 176.094 -0.253 0.000 1.030 298 V CA -0.945 61.209 62.300 -0.243 0.000 0.881 298 V CB 1.113 32.747 31.823 -0.314 0.000 0.983 298 V HN 0.749 nan 8.190 nan 0.000 0.445 299 H N 4.232 122.788 119.070 -0.856 0.000 2.504 299 H HA 0.687 5.243 4.556 -0.000 0.000 0.322 299 H C -0.922 173.871 175.328 -0.891 0.000 1.055 299 H CA -1.277 54.355 56.048 -0.694 0.000 1.231 299 H CB 0.869 30.266 29.762 -0.608 0.000 1.417 299 H HN 0.510 nan 8.280 nan 0.000 0.472 300 F N 3.977 123.749 119.950 -0.298 0.000 2.532 300 F HA 0.409 4.936 4.527 -0.000 0.000 0.321 300 F C -2.148 173.464 175.800 -0.313 0.000 1.089 300 F CA -2.503 55.176 58.000 -0.535 0.000 0.926 300 F CB 1.898 40.390 39.000 -0.848 0.000 1.168 300 F HN 0.373 nan 8.300 nan 0.000 0.459 301 P HA 0.205 nan 4.420 nan 0.000 0.274 301 P C 0.181 177.538 177.300 0.096 0.000 1.237 301 P CA -0.314 62.815 63.100 0.047 0.000 0.793 301 P CB 1.192 32.959 31.700 0.111 0.000 0.977 302 R N 0.494 121.028 120.500 0.057 0.000 2.075 302 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 302 R C 0.750 177.124 176.300 0.123 0.000 1.126 302 R CA 0.835 56.970 56.100 0.059 0.000 0.963 302 R CB -0.675 29.631 30.300 0.010 0.000 0.858 302 R HN 0.474 nan 8.270 nan 0.000 0.435 303 L N 0.741 122.037 121.223 0.123 0.000 2.455 303 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 303 L C 1.281 178.237 176.870 0.142 0.000 1.174 303 L CA 0.569 55.474 54.840 0.108 0.000 0.869 303 L CB 0.565 42.669 42.059 0.075 0.000 1.130 303 L HN 0.513 nan 8.230 nan 0.000 0.474 304 G N 2.347 111.160 108.800 0.022 0.000 2.179 304 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 304 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 304 G C -0.196 174.436 174.900 -0.448 0.000 0.977 304 G CA -0.363 44.634 45.100 -0.172 0.000 0.641 304 G HN 0.409 nan 8.290 nan 0.000 0.533 305 F N 0.179 120.109 119.950 -0.033 0.000 2.540 305 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 305 F C 0.441 176.169 175.800 -0.120 0.000 1.104 305 F CA -1.004 56.938 58.000 -0.098 0.000 0.913 305 F CB 1.793 40.695 39.000 -0.163 0.000 1.170 305 F HN 0.134 nan 8.300 nan 0.000 0.450 306 R N 2.542 123.049 120.500 0.011 0.000 2.532 306 R HA 0.832 5.172 4.340 -0.000 0.000 0.295 306 R C -1.858 174.382 176.300 -0.099 0.000 0.968 306 R CA -0.517 55.561 56.100 -0.035 0.000 0.916 306 R CB 1.502 31.786 30.300 -0.028 0.000 1.124 306 R HN 0.547 nan 8.270 nan 0.000 0.463 307 V N 1.831 121.654 119.914 -0.151 0.000 2.581 307 V HA 0.684 4.803 4.120 -0.000 0.000 0.303 307 V C 0.057 176.068 176.094 -0.139 0.000 1.041 307 V CA -0.560 61.571 62.300 -0.282 0.000 0.907 307 V CB 1.201 32.637 31.823 -0.645 0.000 0.994 307 V HN 0.998 nan 8.190 nan 0.000 0.442 308 E N 1.656 121.811 120.200 -0.075 0.000 2.393 308 E HA 0.834 5.184 4.350 -0.000 0.000 0.273 308 E C -0.328 176.362 176.600 0.149 0.000 0.918 308 E CA -0.351 56.103 56.400 0.090 0.000 0.773 308 E CB 1.773 31.502 29.700 0.048 0.000 1.275 308 E HN 1.058 nan 8.360 nan 0.000 0.451 309 K N 0.000 120.520 120.400 0.200 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.382 56.287 0.159 0.000 0.838 309 K CB 0.000 32.581 32.500 0.134 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543